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LaY5Tm2Th

Alexandria ALEX

Alex-ID: agm005153198 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaY5Tm2Th
Alex-ID
agm005153198
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
597.18
ų
Cell a
5.7530
Å
Cell b
10.9113
Å
Cell c
9.8623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY5Tm2Th
La
2.00 · 11.1%
Y
10.00 · 55.6%
Tm
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
0.1688
eV/atom
Corrected total energy
-104.1776
eV
Raw total energy
-104.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
27.0013
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Y5Tm LaY2 YTmTh2 Tm2Th

Computed at

2023-01-19 18:08:19.320810

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005153198).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005153198
data_agm005153198
_cell_length_a     5.75296
_cell_length_b     10.91133
_cell_length_c     9.86233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28516
_cell_volume       597.18287
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.59551 0.19103 0.92228 1.00000
  La2 La 0.40449 0.80897 0.42228 1.00000
  Y1 Y 0.38638 0.77276 0.03174 1.00000
  Y2 Y 0.73408 0.46816 0.83945 1.00000
  Y3 Y 0.47276 0.94552 0.74010 1.00000
  Y4 Y 0.30256 0.60513 0.71166 1.00000
  Y5 Y 0.98611 0.97223 0.51775 1.00000
  Y6 Y 0.61362 0.22724 0.53174 1.00000
  Y7 Y 0.26592 0.53184 0.33945 1.00000
  Y8 Y 0.52724 0.05448 0.24010 1.00000
  Y9 Y 0.69744 0.39487 0.21166 1.00000
  Y10 Y 0.01389 0.02777 0.01775 1.00000
  Tm1 Tm 0.88897 0.77794 0.82190 1.00000
  Tm2 Tm 0.12840 0.25681 0.71339 1.00000
  Tm3 Tm 0.11103 0.22206 0.32190 1.00000
  Tm4 Tm 0.87160 0.74319 0.21339 1.00000
  Th1 Th 0.80852 0.61703 0.52571 1.00000
  Th2 Th 0.19148 0.38297 0.02571 1.00000
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